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Improve Structure tests#3197

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janosh merged 15 commits into
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improve-structure-tests
Aug 1, 2023
Merged

Improve Structure tests#3197
janosh merged 15 commits into
masterfrom
improve-structure-tests

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@janosh

@janosh janosh commented Jul 31, 2023

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Most notable user-facing change: add in_place: bool = True keyword to Structure.make_supercell() and return the supercell.

a70f4c4 add Structure/Molecule.sites setter, move @property to SiteCollection
7f510ca don't use implementation detail (Structure|Molecule)._sites
c5052a2 rename StructureTest.structure attr to struct
28a895f add IStructureTest.test_sites_setter
185d2cb fix mypy
94f4413 test translate/rotate_sites IndexError if "list index out of range"
2ffd3bb tweak doc strings
f482ba0 test inverse translate_sites operations leave structure unchanged
7197592 Structure.make_supercell() add in_place: bool = True keyword and return supercell structure
638c095 test make_supercell in_place=True and False

@janosh janosh added enhancement A new feature or improvement to an existing one tests Issues with or changes to the pymatgen test suite breaking Breaking change core Pymatgen core and removed breaking Breaking change labels Jul 31, 2023
@janosh janosh enabled auto-merge (squash) August 1, 2023 03:14
@janosh janosh merged commit 8990032 into master Aug 1, 2023
@janosh janosh deleted the improve-structure-tests branch August 1, 2023 04:02
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